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	hartrees
Energy at 0K	-1654.260907
Energy at 298.15K	-1654.263391
HF Energy	-1654.260907
Nuclear repulsion energy	641.631979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1287	1277	0.00
2	A₁'	976	968	0.00
3	A₁'	402	399	0.00
4	A₂'	1329	1319	0.00
5	A₂'	495	491	0.00
6	A₂"	796	790	10.98
7	A₂"	135	134	0.01
8	E'	1565	1553	597.19
8	E'	1565	1553	597.20
9	E'	1308	1298	317.54
9	E'	1308	1298	317.54
10	E'	856	849	198.70
10	E'	856	849	198.70
11	E'	459	455	2.33
11	E'	459	455	2.33
12	E'	207	205	0.09
12	E'	207	205	0.09
13	E"	651	646	0.00
13	E"	651	646	0.00
14	E"	147	146	0.00
14	E"	147	146	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.276
C2	1.105	-0.638
C3	-1.105	-0.638
N4	0.000	-1.371
N5	-1.187	0.686
N6	1.187	0.686
Cl7	0.000	2.991
Cl8	2.591	-1.496
Cl9	-2.591	-1.496

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2109	2.2109	2.6476	1.3263	1.3263	1.7150	3.7943	3.7943
C2	2.2109		2.2109	1.3263	2.6476	1.3263	3.7943	1.7150	3.7943
C3	2.2109	2.2109		1.3263	1.3263	2.6476	3.7943	3.7943	1.7150
N4	2.6476	1.3263	1.3263		2.3748	2.3748	4.3625	2.5937	2.5937
N5	1.3263	2.6476	1.3263	2.3748		2.3748	2.5937	4.3625	2.5937
N6	1.3263	1.3263	2.6476	2.3748	2.3748		2.5937	2.5937	4.3625
Cl7	1.7150	3.7943	3.7943	4.3625	2.5937	2.5937		5.1814	5.1814
Cl8	3.7943	1.7150	3.7943	2.5937	4.3625	2.5937	5.1814		5.1814
Cl9	3.7943	3.7943	1.7150	2.5937	2.5937	4.3625	5.1814	5.1814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	112.918	C1	N6	C2	112.918
C2	N4	C3	112.918	N4	C2	N5	63.541
N4	C2	N6	127.082	N4	C2	Cl8	116.459
N4	C3	Cl9	116.459	N5	C1	N6	127.082
N5	C1	Cl7	116.459	N5	C3	Cl9	116.459
N6	C1	Cl7	116.459	N6	C2	Cl8	116.459

All results from a given calculation for C₃Cl₃N₃ (1,3,5-Triazine, 2,4,6-trichloro-)

using model chemistry: SVWN/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.011
2	C	0.011
3	C	0.011
4	N	-0.052
5	N	-0.052
6	N	-0.052
7	Cl	0.041
8	Cl	0.041
9	Cl	0.041

<r²>	568.504
(<r²>)^1/2	23.843

All results from a given calculation for C3Cl3N3 (1,3,5-Triazine, 2,4,6-trichloro-)

using model chemistry: SVWN/cc-pVDZ

States and conformations

All results from a given calculation for C₃Cl₃N₃ (1,3,5-Triazine, 2,4,6-trichloro-)